Re: [Wien] Wrong band structure

Para: A Mailing list for WIEN2k users Asunto: Re: [Wien] Wrong band structure If you click on "run SCF" in the left menu of w2web, are the "parallel", "spinorbit", "spin polarized", and "orbital pot (DFT+U)" boxes checked on the SCF Cycle page?

Re: [Wien] Wrong band structure

If you click on "run SCF" in the left menu of w2web, are the "parallel", "spinorbit", "spin polarized", and "orbital pot (DFT+U)" boxes checked on the SCF Cycle page? If not, you can check the boxes next to them (except "parallel" might have to be changed using "change session" in the left men

Re: [Wien] Wrong band structure

Yes, you are right, but the problem is that I used the navigator and the lapwso step is not there. You probably missed the lapwso step: x lapw1 -band -p -up x lapw1 -band -p -dn x lapwso -up -orb -p x spaghetti -up -p -so On 10/03/2015 08:48 PM, delamora

Re: [Wien] Wrong band structure

You probably missed the lapwso step: x lapw1 -band -p -up x lapw1 -band -p -dn x lapwso -up -orb -p x spaghetti -up -p -so On 10/03/2015 08:48 PM, delamora wrote: Dear Dr. Blaha, I found what I think is a problem in bandstructure plots: I calculated BaRuO3 with "-so -orb" which is a cubic perov

[Wien] Wrong band structure

Dear Dr. Blaha, I found what I think is a problem in bandstructure plots: I calculated BaRuO3 with "-so -orb" which is a cubic perovskite. When I plotted the band structure I put "x spaghetti -up -p" without the "so" option and the plot came ok, but "x spaghetti -up -p" with the "so" option